< Back to small molecule database

BDBM733976

E3L037036
Internal ID: BDB037036
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037036/BDB037036.sdf
Basic Properties
Compound ID
E3L037036
Internal ID
BDB037036
Molecular formula
C23H25N3O6
Molecular weight
439.468000
Exact mass
439.174336
XLogP
0.7809
TPSA
116.2500
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
32 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
QPPYETBHWRNQCK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CC(O)(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
Aliases
BDBM733976 (preferred) tert-butyl 3-{2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]ethynyl}-3-hydroxyazetidine-1-carboxylate (source_name) BDBM733976 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733976 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733976 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733976 Open - 10.7270/Q2FN1BRK
PubChem CID137542457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC(O)(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037036/BDB037036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037036/BDB037036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037036/BDB037036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037036/BDB037036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037036/BDB037036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733976 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records